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ID: ALA4308878

Journal: Bioorg Med Chem Lett

Title: Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.

Authors: Chowdhury SR, Kennedy S, Zhu K, Mishra R, Chuong P, Nguyen AU, Kathman SG, Statsyuk AV.

Abstract: Here we present a virtual docking screen of 1648 commercially available covalent fragments, and identified covalent inhibitors of cysteine protease cathepsin L. These inhibitors did not inhibit closely related protease cathepsin B. Thus, we have established virtual docking of covalent fragments as an approach to discover covalent enzyme inhibitors.

CiteXplore: 30455147

DOI: 10.1016/j.bmcl.2018.11.019